Update predict.py

predict.py

@@ -26,7 +26,7 @@ class Tox21Predictor:
         self.models = []
         self.scaler = None
 
-        # [cite_start]Load scaler [cite: 5]
+        # Load scaler
         if os.path.exists(SCALER_FILE):
             try:
                 with open(SCALER_FILE, "rb") as f:
@@ -134,8 +134,8 @@ _predictor = None
 
 def predict(smiles_list):
     """
-    Leaderboard Requirement: Returns a dictionary with "predictions" key
-    containing a list of 12-task float arrays.
+    Leaderboard Entry Point: Returns a dictionary with "predictions" key
+    containing the raw dictionary results from Tox21Predictor.
     """
     global _predictor
     if _predictor is None:
@@ -143,16 +143,4 @@ def predict(smiles_list):
 
     raw_results = _predictor.predict(smiles_list)
 
-    predictions = []
-    for s in smiles_list:
-        # Build the vector using the strict TASKS order from data.py
-        # This ensures 'NR-AR' and other tasks are always in the correct index.
-        task_vector = []
-        for task in TASKS:
-            # Default to 0.0 if anything went wrong with that specific task
-            val = raw_results.get(s, {}).get(task, 0.0)
-            task_vector.append(float(val))
-        
-        predictions.append(task_vector)
-
-    return {"predictions": predictions}
+    return {"predictions": raw_results}